CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08366 (7960)

Formula C₂₄H₂₉NO₇

MW 443.5

InChIKey XADCWKSMHQPTGH-ZQHJYTJGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.5307

PSA 133.16

MR 116.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.86752

PM7_Total_Energy_ev -5594.10908

PM7_Electronic_Energy_ev -50106.8411

PM7_Dipole_Debye 4.82231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 415.09

PM7_COSMO_Volue_cubic_ang 506.03

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.920601988395987

OPENEYE_Name 3-[3-[(1~{S},5~{S},6~{R},7~{S},9~{S},10~{S})-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanoylamino]-2,4-dihydroxy-benzoic acid

SMILES c1cc(c(c(c1C(=O)O)O)NC(=O)CCC2(C(=O)CCC34C2C5CC(C3)C(C4)(O5)C)C)O

Canonical_SMILES O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)CC[C@]23[C@H]1[C@@H]1C[C@H](C2)[C@@](O1)(C3)C

InChI 1/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/f/h25,30H

InChI_3D 1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

AuxInfo 1/1/N:21,22,1,2,10,23,24,11,12,13,14,15,3,5,17,7,9,4,6,16,8,18,20,19,25,30,26,28,31,27,32,29/E:(30,31)/F:21,22,1,2,10,23,24,11,12,13,14,15,3,5,17,7,9,4,6,16,8,18,20,19,25,30,26,28,31,32,27,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s3;;s7;s10;;;;s12s13;;s12s16;s7s16;s11s13s14s16;s14s15;s18;s20;s9;s18s23;s4s9;d7;d8;d9;s17s20;s5;s6;s8;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.2867,6.0028,0;-1.735,2.0001,0;2.3886,3.3732,0;7.271,5.8262,0;7.6103,4.8855,0;8.5709,2.0536,0;7.9257,3.8429,0;6.4036,3.294,0;7.9576,2.8434,0;7.012,1.2989,0;8.0093,1.2262,0;5.6417,5.2386,0;6.9652,4.1214,0;7.0169,2.5042,0;4.5208,6.5825,0;5.3707,1.9105,0;3.2561,3.8707,0;4.1236,4.3681,0;2.3856,2.3732,0;5.9475,6.9435,0;-1.7379,3.0001,0;1.524,3.8758,0;7.0489,1.5047,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;7.7637,5.9116,0;7.2725,6.3262,0;7.9305,4.5016,0;8.044,5.1342,0;8.953,1.7311,0;8.9316,2.3999,0;8.4243,3.8066,0;8.0139,4.3351,0;6.0215,3.6165,0;6.0429,2.9477,0;7.5439,3.1242,0;7.2298,.8489,0;8.2272,.7762,0;4.9047,6.9028,0;4.1368,6.2623,0;4.2005,6.9665,0;5.2011,2.3808,0;4.9003,1.7409,0;5.5403,1.4401,0;3.5048,3.4369,0;3.0073,4.3044,0;4.3723,3.9344,0;3.8748,4.8019,0;2.8179,2.1219,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates DB08366

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08366.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08366.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08366.sdf

Formula	C₂₄H₂₉NO₇
MW	443.5
InChIKey	XADCWKSMHQPTGH-ZQHJYTJGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.5307
PSA	133.16
MR	116.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.86752
PM7_Total_Energy_ev	-5594.10908
PM7_Electronic_Energy_ev	-50106.8411
PM7_Dipole_Debye	4.82231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	415.09
PM7_COSMO_Volue_cubic_ang	506.03
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.920601988395987
OPENEYE_Name	3-[3-[(1~{S},5~{S},6~{R},7~{S},9~{S},10~{S})-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanoylamino]-2,4-dihydroxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)O)NC(=O)CCC2(C(=O)CCC34C2C5CC(C3)C(C4)(O5)C)C)O
Canonical_SMILES	O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)CC[C@]23[C@H]1[C@@H]1C[C@H](C2)[C@@](O1)(C3)C
InChI	1/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/f/h25,30H
InChI_3D	1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
AuxInfo	1/1/N:21,22,1,2,10,23,24,11,12,13,14,15,3,5,17,7,9,4,6,16,8,18,20,19,25,30,26,28,31,27,32,29/E:(30,31)/F:21,22,1,2,10,23,24,11,12,13,14,15,3,5,17,7,9,4,6,16,8,18,20,19,25,30,26,28,31,32,27,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s3;;s7;s10;;;;s12s13;;s12s16;s7s16;s11s13s14s16;s14s15;s18;s20;s9;s18s23;s4s9;d7;d8;d9;s17s20;s5;s6;s8;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.2867,6.0028,0;-1.735,2.0001,0;2.3886,3.3732,0;7.271,5.8262,0;7.6103,4.8855,0;8.5709,2.0536,0;7.9257,3.8429,0;6.4036,3.294,0;7.9576,2.8434,0;7.012,1.2989,0;8.0093,1.2262,0;5.6417,5.2386,0;6.9652,4.1214,0;7.0169,2.5042,0;4.5208,6.5825,0;5.3707,1.9105,0;3.2561,3.8707,0;4.1236,4.3681,0;2.3856,2.3732,0;5.9475,6.9435,0;-1.7379,3.0001,0;1.524,3.8758,0;7.0489,1.5047,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;7.7637,5.9116,0;7.2725,6.3262,0;7.9305,4.5016,0;8.044,5.1342,0;8.953,1.7311,0;8.9316,2.3999,0;8.4243,3.8066,0;8.0139,4.3351,0;6.0215,3.6165,0;6.0429,2.9477,0;7.5439,3.1242,0;7.2298,.8489,0;8.2272,.7762,0;4.9047,6.9028,0;4.1368,6.2623,0;4.2005,6.9665,0;5.2011,2.3808,0;4.9003,1.7409,0;5.5403,1.4401,0;3.5048,3.4369,0;3.0073,4.3044,0;4.3723,3.9344,0;3.8748,4.8019,0;2.8179,2.1219,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	DB08366
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08366.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08366.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08366.sdf